ソフトウェア | 名称 | バージョン | 分類 |
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CrystalClear | | データ収集 | PHASER | | 位相決定 | REFMAC | 5.5.0109精密化 | d*TREK | | データ削減 | d*TREK | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2→14.88 Å / Cor.coef. Fo:Fc: 0.939 / Cor.coef. Fo:Fc free: 0.933 / SU B: 9.244 / SU ML: 0.118 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.175 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2405 | 424 | 4.8 % | RANDOM |
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Rwork | 0.20043 | - | - | - |
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all | 0.228 | 8799 | - | - |
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obs | 0.20239 | 8402 | 99.94 % | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.4 Å / 溶媒モデル: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 22.247 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.07 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0 Å2 | 0 Å2 |
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3- | - | - | -0.07 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→14.88 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 939 | 0 | 19 | 93 | 1051 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.014 | 0.022 | 1005 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.465 | 2.003 | 1360 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.895 | 5 | 128 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg31.424 | 25.556 | 36 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.888 | 15 | 184 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg16.228 | 15 | 2 | X-RAY DIFFRACTION | r_chiral_restr0.088 | 0.2 | 146 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.021 | 744 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined | | | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined | | | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined | | | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined | | | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_other | | | X-RAY DIFFRACTION | r_mcbond_it0.708 | 1.5 | 638 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.34 | 2 | 1029 | X-RAY DIFFRACTION | r_scbond_it2.655 | 3 | 367 | X-RAY DIFFRACTION | r_scangle_it4.183 | 4.5 | 331 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2→2.07 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.368 | 40 | - |
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Rwork | 0.261 | 597 | - |
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obs | - | 597 | 100 % |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | S11 (Å °) | S12 (Å °) | S13 (Å °) | S21 (Å °) | S22 (Å °) | S23 (Å °) | S31 (Å °) | S32 (Å °) | S33 (Å °) | T11 (Å2) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 2.5738 | -0.62 | 2.8968 | 0.6816 | 1.0377 | 8.924 | 0.0032 | -0.0309 | -0.1271 | -0.0918 | -0.0112 | 0.0772 | -0.3251 | -0.1359 | 0.008 | 0.0457 | 0.0015 | 0.0069 | 0.044 | -0.0218 | 0.0931 | 4.5713 | 5.7616 | 19.9344 | 2 | 1.5113 | -0.1616 | -0.5053 | 1.565 | 0.5624 | 0.9129 | 0.0364 | -0.0892 | 0.0543 | 0.0264 | 0.0124 | 0.0839 | -0.1011 | 0.0689 | -0.0487 | 0.0605 | 0.0093 | 0.0055 | 0.0558 | 0.0055 | 0.0493 | 14.6855 | 4.9711 | 24.4762 | 3 | 1.8651 | -1.0482 | 1.7458 | 1.7231 | -0.6514 | 2.3943 | 0.0973 | 0.14 | 0.0293 | 0.1259 | -0.0657 | -0.0531 | 0.0647 | -0.1316 | -0.0315 | 0.0681 | 0.0311 | 0.0412 | 0.1176 | 0.0143 | 0.0627 | 12.5479 | -9.0607 | 13.9556 | 4 | 1.3561 | -0.7256 | 0.1724 | 0.9502 | 0.0254 | 1.7122 | 0.0359 | -0.0063 | -0.0542 | -0.0868 | 0.056 | -0.0241 | -0.0069 | 0.0303 | -0.0919 | 0.0675 | 0.0096 | 0.0133 | 0.051 | 0.0095 | 0.0639 | 20.2505 | -3.1035 | 21.161 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | A2 - 22 | 2 | X-RAY DIFFRACTION | 2 | A23 - 57 | 3 | X-RAY DIFFRACTION | 3 | A58 - 92 | 4 | X-RAY DIFFRACTION | 4 | A93 - 124 | | | | |
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